Alan wrote:
Thanks vdSpoel,
Just one more question.
So, in a dual/quad core computer, do -sort -shuffle do any difference
for better? I mean, is there use for 'sort and shuffle' in a
multi-core computer (not cluster!)?
Definitely, because shuffle will enhance the load balancing (unless you
have just one protein in water) and sort the locality of the data.
This will enhance the performance on both shared and distributed memory.
Cheers,
Carsten
Cheers,
Alan
On Tue, Jul 22, 2008 at 4:26 PM, Alan <[EMAIL PROTECTED]> wrote:
Hi list!
I would like to know among mac intel users with Fink, which gromacs
with mpi to use:
gromacs-mpi-lammpi or
gromacs-mpi-openmpi
Or there's any easier way (multi-threads is still not working in GMX, right?)?
Many thanks in advance.
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
http://www.bio.cam.ac.uk/~awd28<<
--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics Department
Am Fassberg 11
37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/research/dep/grubmueller/
http://www.gwdg.de/~ckutzne
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